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- Orion® Molecular Design Platform
- Small Molecule Discovery Suite

Trusted Science. Delivered the Way You Need.
The Orion®
The Orion®
Small Molecule Discovery Suite
Ligand- and Structure-Based Modeling Workflows
Rooted in science, optimized for performance. The Small Molecule Discovery Suite in Orion provides a complete range of easy-to-use ligand-based and structure-based modeling workflows for all your therapeutic project needs.
Increase the hit rate of your virtual screen, optimize affinity of your lead candidates, predict off-target effects early in discovery, and much more.
All functionality is accessible from the convenience of your web browser. Share, visualize and discuss data with your colleagues in real-time. Collaboration has never been easier.


With the Orion Small Molecule Discovery Suite, you get:
- Robust science in easy-to-use workflows. Leverage trusted OpenEye science from ready-to-use Orion workflows (Floes)
- Convenience. Access drug-discovery modeling workflows for data preparation, modeling, calculations and analysis from a unified web environment
- Sketch and search. Easily perform 2D and 3D search of more than 5 billion commercially available compounds, making your large-scale virtual screening faster and easier
- Time and cost savings. Save time and money with workflows that are optimized for speed, cloud performance, and cost efficiency
- No restrictions. Tackle your most challenging therapeutic projects without licensing restrictions on the number of modeling tasks you perform or the size of your calculations
Workflows for All Stages of Drug Discovery
The Orion Small Molecule Discovery Suite provides easy-to-use automated Floes (guided workflows) for all stages of drug discovery.
Hit-to-Lead Identification
- Ligand- and Structure-Based Virtual Screening
- Ultra Large 3D Docking (Gigadock™ and Gigadock Warp)
- Extremely Fast 3D Shape Similarity Searching (FastROCS™)
- Large-Scale Library Enumeration
- 2D and 3D Similarity Searching
- Shape Alignment and Scoring (ROCS®)
- Electrostatic Similarity Searching
- Conformer Generation and Sampling
- Ligand-Guided Pose Prediction in Binding Sites
- Molecular Docking and Scoring
- Solvent Mapping and Thermodynamic Calculation
Lead Optimization
Biomodeling
- Automated Protein Preparation
- Structural Quality Assessment
- Active-Site Similarity Searching
- Molecular Dynamics with Force Fields Selections
- Protein-binding-sites Similarity Searching
- Membrane Permeability and Mechanism
Cheminformatics, Data Preparation, and Analysis
- Tautomers and Charges Assignments
- Data and Files Conversions
- Automated Preparation for Large Databases
- Dataset Similarity and Clustering
- Enumerate Ionization State(s) with Multistate pKa Model
Quantum Calculations
- Psi4-based Energy Calculations and Geometry Optimization
- Support in a variety of solvent models
- Analyze torsion profiles
- Generate conformer ensembles
- Gaussian Module (with additional licensing)
Delivered the Way You Need.
RESOURCES
Glimpse the Future through News, Events, Webinars and more
News
Applications for the Penny J. Gilmer travel grant for CUP XXII are now open
Applications for the Penny J. Gilmer travel grant …
On-Demand Webinar
Webinar: What’s New in 2022.2 Applications/Toolkits Release
Join us for the miniWebinar "What’s New in 2022.2 …
Event
CUP XXII - Santa Fe | March 14-16, 2023
CUP XXII was held March 14-16, 2023 at La Fonda …